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TbPmPrNd

Alexandria ALEX

Alex-ID: agm005179022 · Space group: I-4m2 (#119)

Basic Information

Formula
TbPmPrNd
Alex-ID
agm005179022
Elements
4
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
138.05
ų
Cell a
5.1673
Å
Cell b
5.1678
Å
Cell c
6.3303
Å
α angle
114.08
°
β angle
114.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmPrNd
Tb
1.00 · 25.0%
Pm
1.00 · 25.0%
Pr
1.00 · 25.0%
Nd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-18.8652
eV
Raw total energy
-18.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.1353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_59_spg119

Decomposition

TbPmNd Pr

Computed at

2022-07-10 16:46:09.434778

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005179022).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005179022
data_agm005179022
_cell_length_a     5.16728
_cell_length_b     5.16780
_cell_length_c     6.33033
_cell_angle_alpha  114.08125
_cell_angle_beta   114.08784
_cell_angle_gamma  90.00000
_cell_volume       138.04972
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.69540 0.19539 0.39081 1.00000
  Pm1 Pm 0.94559 0.94564 0.89117 1.00000
  Pr1 Pr 0.19566 0.69566 0.39131 1.00000
  Nd1 Nd 0.44555 0.44550 0.89110 1.00000
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